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Comparative modeling of CDP-diacylglycerol-serine O-phosphatidyl transferase in Clostridium botulinum: A potent target of Botulism

Author(s): Koteswara Reddy G. | Mohan Kalyan Reddy K. | Nagamalleswara Rao K. | Gyana R.Satpathy

Journal: International Journal of Drug Discovery
ISSN 0975-4423

Volume: 2;
Issue: 2;
Start page: 11;
Date: 2010;
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Keywords: Clostridium botulinum F strain | comparative modeling | homology modeling | Ramachandran plot | Drug design.

The bacteria Clostridium botulinum causing botulism. Botulism also known as botulinusintoxication is a rare but serious paralytic illness caused by botulinum toxin, which is produced by thebacterium Clostridium botulinum.CDP-diacylglycerol-serine O-phosphatidyltransferase is an enzymethat catalyzes the CDP-diacylglycerol, L-serine and produce Cytidine monophosphate (CMP), (3-snphosphatidyl)-L-serine in Clostridium botulinum. CMP is a nucleotide that is helpful in RNA synthesis inClostridium botulinum.The objective of enzyme inhibition needs structural characterization from its 3-Dstructure in rational structure based drug design. Homology modeling can produce high-quality structuralmodels when the target and templates are closely related. MODELLER is the program used forhomology modeling which provides accurate and efficient models to build loops and side chains foundnon-identical in sequence. It implements comparative protein structure modeling by satisfaction ofspatial restraints. The stereo chemical quality of a best model is validated by PROCHECK server with86.2% residues under favored region from Ramachandran plot. The CASTp is used for locating,delineating and measuring concave surface regions on three-dimensional structures of proteins. Theresidues are identified in burial cavity of the best model as Leu (131,141,156), Ala (132), Ile (138,142),Asn (145), Thr (149,153), and Gly (151) with hydrophobic nature. These include pocket located onprotein surfaces and voids buried in the interior of proteins that are frequently associated with bindingevents. Thus present studies of modeling of CDP-diacylglycerol-serine O-phosphatidyltransferasenzyme has brought future prospective to fight against botulism disease and provide better healthstandaaards for community.

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